Geometry & MOs

Info

ID:

388495

PubChem CID:

134989329

Reduced:

P2N4O6H11C16 (2)

Stoich.:

A2B4C6D11E16 (2)

Weight, g/mol:

1551.231561

ΔHf, kcal/mol:

-446.43

Dipole, Da:

3.84

IP(EA), eV:

 -8.19(-2.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

copper;5,8,14,17,23,26,32,35-octakis[(4-methylphenyl)sulfanyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1P(=O)(O)O)C3=NC4=NC(=NC5=NC(=NC6=C7C=C(C=CC7=C(N6)N=C2N3)P(=O)(O)O)C8=C5C=C(C=C8)P(=O)(O)O)C9=C4C=CC(=C9)P(=O)(O)O

DOS

IR

Vibrations